Crystal structure solution of KMg(ND)(ND2): An ordered mixed amide/imide compound
An ordered mixed deuterated amide/imide potassiumemagnesium compound was synthesized with the intent of solving its structure using neutron diffraction technique with help of “ab-initio” methods. Obtained powder diffraction patterns were compatible with
the orthorhombic P212121 space group, and lattice parameters a ¼ 9.8896(3) A; b ¼ 9.3496(3) A; c ¼ 3.6630(1) A, respectively.
Assuming a density of 1.91 g/cm3 the investigation has allowed to locate the four constituting elements distributed in seven different sites into Wyckoff general positions 4(a), for a total of 28 atoms in the unit cell. This is the first example of crystal structure solution of amixed imide/amide compound appearing during the dehydrogenation process of a potassium containing amide based hydrogen storage material.
NAPOLITANO Emilio;
DOLCI Francesco;
CAMPESI Renato;
PISTIDDA Claudio;
HOELZEL Markus;
MORETTO Pietro;
ENZO Stefano;
2013-12-16
PERGAMON-ELSEVIER SCIENCE LTD
JRC86275
0360-3199,
http://www.sciencedirect.com/science/article/pii/S0360319913026463,
https://publications.jrc.ec.europa.eu/repository/handle/JRC86275,
10.1016/j.ijhydene.2013.10.131,
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